4-[(2-hydroxyethyl)amino]-3-nitrobenzamide

• ChemBase ID: 275396
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1cc(C(=O)N)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C9H11N3O4/c10-9(14)6-1-2-7(11-3-4-13)8(5-6)12(15)16/h1-2,5,11,13H,3-4H2,(H2,10,14)
• InChIKey: HWIFOTHJSSDGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)amino]-3-nitrobenzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)amino]-3-nitrobenzamide
• Synonyms: 4-[(2-hydroxyethyl)amino]-3-nitrobenzamide

Database IDs

• MDL Number: MFCD12172421
• PubChem SID: 164331306
• PubChem CID: 21909558

CALCULATED PROPERTIES

• Acid pKa: 13.1565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1965463
• LogD (pH = 7.4): 0.19654581
• Log P: 0.19654642
• Molar Refractivity: 58.9472 cm^3
• Polarizability: 20.614666 Å^3
• Polar Surface Area: 121.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%